GENERAL INFO

Title: 000096601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 3 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2090.38376492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8230 0.4058 1.4826 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1345 -148.8943 -125.9050 -0.1863 -6.3262 -4.7457

JOB |

Energies

Energy Value Units
SCF Done: -2090.38376258 Eh
Zero-point correction 0.289567 Eh
Thermal correction to Energy 0.310366 Eh
Thermal correction to Enthalpy 0.311310 Eh
Thermal correction to Gibbs Free Energy 0.237630 Eh
Sum of electronic and zero-point Energies -2090.094196 Eh
Sum of electronic and thermal Energies -2090.073396 Eh
Sum of electronic and thermal Enthalpies -2090.072452 Eh
Sum of electronic and thermal Free Energies -2090.146132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8374 -0.4977 1.4359 2.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1252 -149.4785 -124.8965 -0.6354 6.3584 2.5226

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